1-[2-chloro-5-(trifluoromethyl)phenyl]-3-(2-methoxyphenyl)-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazole

C19H15ClF3N3O — CID 5097130

IUPAC1-[2-chloro-5-(trifluoromethyl)phenyl]-3-(2-methoxyphenyl)-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazole
SMILESCOc1ccccc1-c1nn(-c2cc(C(F)(F)F)ccc2Cl)c2c1CCN2
InChIInChI=1S/C19H15ClF3N3O/c1-27-16-5-3-2-4-12(16)17-13-8-9-24-18(13)26(25-17)15-10-11(19(21,22)23)6-7-14(15)20/h2-7,10,24H,8-9H2,1H3
InChIKeyKUAHTALWXCPAIY-UHFFFAOYSA-N
MW393.80 g/mol
LogP5.19
Rot. Bonds3

About 1-[2-chloro-5-(trifluoromethyl)phenyl]-3-(2-methoxyphenyl)-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazole

1-[2-chloro-5-(trifluoromethyl)phenyl]-3-(2-methoxyphenyl)-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazole (PubChem CID 5097130) has the molecular formula C19H15ClF3N3O and a molecular weight of 393.80 g/mol. Its IUPAC name is 1-[2-chloro-5-(trifluoromethyl)phenyl]-3-(2-methoxyphenyl)-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazole.

Molecular Properties

Compound Name1-[2-chloro-5-(trifluoromethyl)phenyl]-3-(2-methoxyphenyl)-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazole
PubChem CID5097130
Molecular FormulaC19H15ClF3N3O
Molecular Weight393.80 g/mol
Exact Mass393.09
IUPAC Name1-[2-chloro-5-(trifluoromethyl)phenyl]-3-(2-methoxyphenyl)-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazole
SMILESCOc1ccccc1-c1nn(-c2cc(C(F)(F)F)ccc2Cl)c2c1CCN2
InChIInChI=1S/C19H15ClF3N3O/c1-27-16-5-3-2-4-12(16)17-13-8-9-24-18(13)26(25-17)15-10-11(19(21,22)23)6-7-14(15)20/h2-7,10,24H,8-9H2,1H3
InChIKeyKUAHTALWXCPAIY-UHFFFAOYSA-N
XLogP5.19
TPSA39.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500393.80
LogP ≤ 55.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[2-chloro-5-(trifluoromethyl)phenyl]-3-(2,3-dimethoxyphenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine
CID 4545348
1-(2,4-dichlorophenyl)-3-(2-methoxyphenyl)-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazole
CID 3979622
1-[2-chloro-5-(trifluoromethyl)phenyl]-3-(3-methylphenyl)-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazole
CID 4010286
1-(2-bromophenyl)-3-[2-chloro-5-(trifluoromethyl)phenyl]-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazole
CID 4013665
1-[2-chloro-5-(trifluoromethyl)phenyl]-3-(3-iodophenyl)-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazole
CID 5104450
3-(5-bromothiophen-2-yl)-1-[2-chloro-5-(trifluoromethyl)phenyl]-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazole
CID 4559567
3-(2,6-dimethoxyphenyl)-1-[4-(trifluoromethyl)phenyl]-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazole
CID 3437665
1-[4-chloro-2-(trifluoromethyl)phenyl]-3-(2,4-dimethoxyphenyl)-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazole
CID 4593320
3-(2,4-difluorophenyl)-1-(2-methoxyphenyl)-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazole
CID 4235305
3-(2-bromophenyl)-1-(2,5-dichlorophenyl)-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazole
CID 4312427
3-(2,5-dichlorophenyl)-1-[2-(trifluoromethyl)phenyl]-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazole
CID 3435380
1-(4-chloro-2-methylphenyl)-3-(2,3-dimethoxyphenyl)-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazole
CID 3424329

Frequently Asked Questions

What is the IUPAC name of 1-[2-chloro-5-(trifluoromethyl)phenyl]-3-(2-methoxyphenyl)-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazole?
The IUPAC name of 1-[2-chloro-5-(trifluoromethyl)phenyl]-3-(2-methoxyphenyl)-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazole (CID 5097130) is 1-[2-chloro-5-(trifluoromethyl)phenyl]-3-(2-methoxyphenyl)-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazole.
What is the SMILES notation for 1-[2-chloro-5-(trifluoromethyl)phenyl]-3-(2-methoxyphenyl)-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazole?
The canonical SMILES for 1-[2-chloro-5-(trifluoromethyl)phenyl]-3-(2-methoxyphenyl)-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazole is COc1ccccc1-c1nn(-c2cc(C(F)(F)F)ccc2Cl)c2c1CCN2.
What is the InChIKey of 1-[2-chloro-5-(trifluoromethyl)phenyl]-3-(2-methoxyphenyl)-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazole?
The InChIKey is KUAHTALWXCPAIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15ClF3N3O/c1-27-16-5-3-2-4-12(16)17-13-8-9-24-18(13)26(25-17)15-10-11(19(21,22)23)6-7-14(15)20/h2-7,10,24H,8-9H2,1H3.
What are the key properties of 1-[2-chloro-5-(trifluoromethyl)phenyl]-3-(2-methoxyphenyl)-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazole?
1-[2-chloro-5-(trifluoromethyl)phenyl]-3-(2-methoxyphenyl)-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazole has a molecular weight of 393.80 g/mol, XLogP of 5.19, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-chloro-5-(trifluoromethyl)phenyl]-3-(2-methoxyphenyl)-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazole is sourced from PubChem (CID 5097130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).